3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide

C27H32N4O3 — CID 46199851

IUPAC3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)NCc1ccc(C(=O)Nc4ccccc4N)cc1)(C3)C2
InChIInChI=1S/C27H32N4O3/c1-17(32)31-27-13-19-10-20(14-27)12-26(11-19,16-27)25(34)29-15-18-6-8-21(9-7-18)24(33)30-23-5-3-2-4-22(23)28/h2-9,19-20H,10-16,28H2,1H3,(H,29,34)(H,30,33)(H,31,32)
InChIKeyDNSYJLDOHZTLNS-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.61
Rot. Bonds6

About 3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide

3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide (PubChem CID 46199851) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide
PubChem CID46199851
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)NCc1ccc(C(=O)Nc4ccccc4N)cc1)(C3)C2
InChIInChI=1S/C27H32N4O3/c1-17(32)31-27-13-19-10-20(14-27)12-26(11-19,16-27)25(34)29-15-18-6-8-21(9-7-18)24(33)30-23-5-3-2-4-22(23)28/h2-9,19-20H,10-16,28H2,1H3,(H,29,34)(H,30,33)(H,31,32)
InChIKeyDNSYJLDOHZTLNS-UHFFFAOYSA-N
XLogP3.61
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide
CID 98422119
3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide
CID 42944694
3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide
CID 17485108
(5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide
CID 98408155
N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
(5S,7S)-3-acetamido-N-[2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide
CID 98215067
N-(2-aminophenyl)-4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]benzamide
CID 10337895
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
N-(2-aminophenyl)-4-[[(2-benzamidoacetyl)amino]methyl]benzamide
CID 141261205
3-acetamido-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]adamantane-1-carboxamide
CID 4842764
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide
CID 58001196

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide?
The IUPAC name of 3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide (CID 46199851) is 3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide?
The canonical SMILES for 3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide is CC(=O)NC12CC3CC(C1)CC(C(=O)NCc1ccc(C(=O)Nc4ccccc4N)cc1)(C3)C2.
What is the InChIKey of 3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide?
The InChIKey is DNSYJLDOHZTLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-17(32)31-27-13-19-10-20(14-27)12-26(11-19,16-27)25(34)29-15-18-6-8-21(9-7-18)24(33)30-23-5-3-2-4-22(23)28/h2-9,19-20H,10-16,28H2,1H3,(H,29,34)(H,30,33)(H,31,32).
What are the key properties of 3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide?
3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 46199851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).